CID 644022

11-hydroxytetrahydrocannabinol

Structural Information

Molecular Formula
C21H30O3
SMILES
CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)CO)O
InChI
InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1
InChIKey
YCBKSSAWEUDACY-IAGOWNOFSA-N
Compound name
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

121
References

633
Patents

330.21948 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.226756 182.1
[M+Na]+ 353.208698 188.6
[M-H]- 329.212204 184.7
[M+NH4]+ 348.253303 198.2
[M+K]+ 369.182638 184.4
[M+H-H2O]+ 313.216740 175.3
[M+HCOO]- 375.217681 194.2
[M+CH3COO]- 389.233331 210.4
[M+Na-2H]- 351.194146 184.7
[M]+ 330.21893142 182.9
[M]- 330.22002858 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe